Structure Database (LMSD)

Common Name
adenosylhopane
Systematic Name
Synonyms
LM ID
LMPR04000012
Formula
C40H63N5O3
Exact Mass
Calculate m/z
661.49309
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

References

Comments
Submitted by Henry Boumann, Netherlands

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bacteria (#2)
Rapid structural elucidation of composite bacterial hopanoids by atmospheric pressure chemical ionisation liquid chromatography/ion trap mass spectrometry.,
Rapid Commun Mass Spectrom, 2007
Pubmed ID: 17294511

String Representations

InChiKey (Click to copy)
YCIUCIBXUZOYMY-AZIXMHSMSA-N
InChi (Click to copy)
InChI=1S/C40H63N5O3/c1-23(9-10-26-31(46)32(47)35(48-26)45-22-44-30-33(41)42-21-43-34(30)45)24-13-18-37(4)25(24)14-19-39(6)28(37)11-12-29-38(5)17-8-16-36(2,3)27(38)15-20-40(29,39)7/h21-29,31-32,35,46-47H,8-20H2,1-7H3,(H2,41,42,43)/t23?,24?,25?,26-,27?,28?,29?,31-,32-,35-,37+,38+,39-,40-/m1/s1
SMILES (Click to copy)
C(C1C2CC[C@]3(C)C([C@@]2(C)CC1)CCC1[C@@]3(C)CCC2[C@]1(C)CCCC2(C)C)(C)CC[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C3N=CN=C(N)C=3N=C2)O1

Other Databases

PubChem CID
42608319

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 8
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 650.69
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 8.79
Molar Refractivity 190.04

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Updated at
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